4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C29H30F6N8O2 — CID 170677325

About 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170677325) has the molecular formula C29H30F6N8O2 and a molecular weight of 636.60 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 170677325
• Molecular Formula: C29H30F6N8O2
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.24
• IUPAC Name: 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1nc(N)cc(-c2nc3c4c(nc(OCC56CCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C29H30F6N8O2/c1-12-19(29(33,34)35)15(7-17(36)37-12)21-20(30)22-18-24(41-26(40-22)44-11-27-5-6-42(27)10-28(31,32)9-27)43-8-14-3-4-16(38-14)23(43)13(2)45-25(18)39-21/h7,13-14,16,23,38H,3-6,8-11H2,1-2H3,(H2,36,37)/t13-,14+,16-,23+,27?/m0/s1
• InChIKey: HRFMVDRILFPBPY-OXPROWGMSA-N
• XLogP: 4.09
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170677325) is 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1nc(N)cc(-c2nc3c4c(nc(OCC56CCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is HRFMVDRILFPBPY-OXPROWGMSA-N. The full InChI is InChI=1S/C29H30F6N8O2/c1-12-19(29(33,34)35)15(7-17(36)37-12)21-20(30)22-18-24(41-26(40-22)44-11-27-5-6-42(27)10-28(31,32)9-27)43-8-14-3-4-16(38-14)23(43)13(2)45-25(18)39-21/h7,13-14,16,23,38H,3-6,8-11H2,1-2H3,(H2,36,37)/t13-,14+,16-,23+,27?/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 636.60 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170677325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).